5-amino-2-(p-aminoanilino)benzenesulphonic acid

Genetic toxicity: in vitro

Administrative data

Endpoint:

in vitro gene mutation study in bacteria

Remarks:

Type of genotoxicity: gene mutation

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: Predicted data

Title:

[R]: Negative; Estimation for Gene mutation for CAS 119-70-0

Author:

Sustainability Support Services (Europe) AB

Year:

2013

Bibliographic source:

QSAR Toolbox version 3.1

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

The prediction is done by using QSAR Toolbox Version 3.1

GLP compliance:

no

Type of assay:

bacterial reverse mutation assay

Test material

Test material information

Constituent 1

Reference substance name:

5-amino-2-(p-aminoanilino)benzenesulphonic acid

EC Number:

204-344-4

EC Name:

5-amino-2-(p-aminoanilino)benzenesulphonic acid

Cas Number:

119-70-0

Molecular formula:

C12H13N3O3S

IUPAC Name:

5-amino-2-[(4-aminophenyl)amino]benzene-1-sulfonic acid

Details on test material:

SMILES:c1(Nc2ccc(N)cc2)c(S(=O)(=O)O)cc(N)cc1

Method

Species / strain

Species / strain / cell type:

S. typhimurium TA 102

Additional strain / cell type characteristics:

not specified

Metabolic activation:

with

Results and discussion

Test results

Species / strain:

S. typhimurium TA 102

Metabolic activation:

with

Genotoxicity:

negative

Cytotoxicity / choice of top concentrations:

not specified

Vehicle controls validity:

not specified

Untreated negative controls validity:

not specified

Positive controls validity:

not specified

Remarks on result:

other: all strains/cell types tested

Remarks:

Migrated from field 'Test system'.

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: "Gene mutation"
Estimation method: Takes highest mode value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((("a" and "b" )  and ("c" and ( not "d") )  )  and ("e" and ( not "f") )  )  and ("g" and ( not "h") )  )  and ("i" and ( not "j") )  )  and ("k" and "l" )  )

Domain logical expression index: "a"

Similarity boundary:Target: c1(Nc2ccc(N)cc2)c(S(=O)(=O)O)cc(N)cc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Similarity boundary:Target: c1(Nc2ccc(N)cc2)c(S(=O)(=O)O)cc(N)cc1
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by Keratinocyte gene expression

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as High gene expression OR High gene expression >> alpha,beta-Carbonyl compounds with polarized double or triple bonds OR High gene expression >> N-Acylamides by Keratinocyte gene expression

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules (GSH) by Protein binding potency

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Extremely reactive (GSH) OR Extremely reactive (GSH) >> Benzoquinones (MA) OR Extremely reactive (GSH) >> Naphthoquinones (MA) OR Moderately reactive (GSH) OR Moderately reactive (GSH) >> 2-Vinyl carboxamides (MA) OR Moderately reactive (GSH) >> Substituted 1-Alken-3-ones (MA) by Protein binding potency

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Not categorized by OECD HPV Chemical Categories

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Primary amines OR Secondary amines by OECD HPV Chemical Categories

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No alert found by DNA alerts for AMES, MN and CA by OASIS v.1.1

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Radical OR Radical >> Radical mechanism by ROS formation OR Radical >> Radical mechanism by ROS formation >> Nitroso compounds OR SN1 OR SN1 >> Carbenium ion formation OR SN1 >> Carbenium ion formation >> Nitroso compounds OR SN1 >> Glutathione-induced nitrenium ion formation OR SN1 >> Glutathione-induced nitrenium ion formation >> Nitroso compounds OR SN1 >> Non-enzymatic nitroso radical and/or nirtosonium cation formation OR SN1 >> Non-enzymatic nitroso radical and/or nirtosonium cation formation >> Nitroso compounds by DNA alerts for AMES, MN and CA by OASIS v.1.1

Domain logical expression index: "k"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.07

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= -1.01

Applicant's summary and conclusion

Conclusions:

Interpretation of results (migrated information):
negative with metabolic activation

Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 102 with S9 metabolic activation it was estimated that 5-amino-2-(p-aminoanilino)benzenesulphonic acid does not exhibit positive gene mutation effect.

Executive summary:

Based on the prediction for in-vitro bacterial reverse mutation assay test on Salmonella typhimurium strain TA 102 with S9 metabolic activation it was estimated that 5-amino-2-(p-aminoanilino)benzenesulphonic acid does not exhibit positive gene mutation effect.